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Search results for: MULTI-AGENT SYSTEMS, COMPUTATIONAL TRUST AND REPUTATION, TRUSTWORTHINESS DYNAMICS
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Novel molecules containing structural features of NSAIDs and 1,2,3-triazole ring: Design, synthesis and evaluation as potential cytotoxic agents
PublicationFor the first time the template containing structural features of more than one NSAIDs and the 1,2,3-triazole ring was explored for the identification of potential cytotoxic agents. These new and complex molecules were predicted to be effective inhibitors of PDE4B by molecular modelling studies in silico. The multi-step synthesis of these compounds were carried out starting from the well-known drug nimesulide and involved the use...
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Proximity and the Cluster Organization
PublicationIncluding the category of proximity in theoretical considerations and empirical analyzes in cluster organizations is an attempt to integrate existing approaches to understand and explain the specificity of inter-organizational cooperation developed in geographical proximity. The importance of geographical proximity to create a competitive advantage is emphasized in all theories on the establishment and development of industrial...
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Applying molecular dynamics simulation to take the fracture fingerprint of polycrystalline SiC nanosheets
PublicationGraphene-like nanosheets are the key elements of advanced materials and systems. The mechanical behavior of the structurally perfect 2D nanostructures is well documented, but that of polycrystalline ones is less understood. Herein, we applied molecular dynamics simulation (MDS) to take the fracture fingerprint of polycrystalline SiC nanosheets (PSiCNS), where monocrystalline SiC nanosheets (MSiCNS) was the reference nanosheet....
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The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
PublicationPreorganization of large, directionally oriented, electric fields inside protein active sites has been proposed as a crucial contributor to catalytic mechanism in many enzymes, and it may be efficiently investigated at the atomistic level with molecular dynamics simulations. Here, we evaluate the ability of the AMOEBA polarizable force field, as well as the additive Amber ff14SB and Charmm C36m models, to describe the electric...
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Optimization of parallel implementation of UNRES package for coarse‐grained simulations to treat large proteins
PublicationWe report major algorithmic improvements of the UNRES package for physics-based coarse-grained simulations of proteins. These include (i) introduction of interaction lists to optimize computations, (ii) transforming the inertia matrix to a pentadiagonal form to reduce computing and memory requirements, (iii) removing explicit angles and dihedral angles from energy expressions and recoding the most time-consuming energy/force terms...
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Mechanical Properties of Twisted Carbon Nanotube Bundles with Carbon Linkers from Molecular Dynamics Simulations
PublicationThe manufacturing of high-modulus, high-strength fibers is of paramount importance for real-world, high-end applications. In this respect, carbon nanotubes represent the ideal candidates for realizing such fibers. However, their remarkable mechanical performance is difficult to bring up to the macroscale, due to the low load transfer within the fiber. A strategy to increase such load transfer is the introduction of chemical linkers...
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Enzyme-conjugated MXene nanocomposites for biosensing and biocatalysis acuities
PublicationEngineered two-dimensional (2-D) MXenes-based materials with tunable characteristics and multi-functionalities have brought up new paradigms in the biosensing and catalysis of chemical compounds. The profusion of electroactive functional moieties on the surface of few/multi-layer MXenes facilitates their ability to retain biomolecules such as enzymes resulting in unique dimensions for bioanalytical and biosensing applications....
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Combined analysis of whole human blood parameters by Raman spectroscopy and spectral-domain low-coherence interferometry
PublicationIn this article the simultaneous investigation of blood parameters by complementary optical methods, Raman spectroscopy and spectral-domain low-coherence interferometry, is presented. Thus, the mutual relationship between chemical and physical properties may be investigated, because low-coherence interferometry measures optical properties of the investigated object, while Raman spectroscopy gives information about its molecular...
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The conception of energetic investigations of the multisymptom fatigue of the simple mechanical systems' constructional materials
PublicationThe article presents the basic assumptions of the research project aimed, as the main scientific purpose, an identification of the slow-changeable energy processes surrounding the high-cycle fatigue of constructional materials within the plain mechanical system, especially the marine one, for diagnostic purposes. There is foreseen an application of alternative diagnostic methods based on energetic observations of the multi-symptom,...
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Performance and Energy Aware Training of a Deep Neural Network in a Multi-GPU Environment with Power Capping
PublicationIn this paper we demonstrate that it is possible to obtain considerable improvement of performance and energy aware metrics for training of deep neural networks using a modern parallel multi-GPU system, by enforcing selected, non-default power caps on the GPUs. We measure the power and energy consumption of the whole node using a professional, certified hardware power meter. For a high performance workstation with 8 GPUs, we were...
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Contemporary multifunctional buildings towards a sustainable development of the housing environment
PublicationDevelopment of contemporary urban centers depends on the basis that buildings present more and more complex structures in terms of size and purpose. They are referred to as multifunctional buildings. This aspiration has its origins in the development of urban centers and in the desire to optimize the built-up areas. The article presents the theory of the approach to the design of multifunctional buildings with a focus on the residential...
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A Novel IoT-Perceptive Human Activity Recognition (HAR) Approach Using Multi-Head Convolutional Attention
PublicationTogether with fast advancement of the Internet of Things (IoT), smart healthcare applications and systems are equipped with increasingly more wearable sensors and mobile devices. These sensors are used not only to collect data, but also, and more importantly, to assist in daily activity tracking and analyzing of their users. Various human activity recognition (HAR) approaches are used to enhance such tracking. Most of the existing...
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Study on Speech Transmission under Varying QoS Parameters in a OFDM Communication System
PublicationAlthough there has been an outbreak of multiple multimedia platforms worldwide, speech communication is still the most essential and important type of service. With the spoken word we can exchange ideas, provide descriptive information, as well as aid to another person. As the amount of available bandwidth continues to shrink, researchers focus on novel types of transmission, based most often on multi-valued modulations, multiple...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublicationWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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Mitigation effect of face shield to reduce SARS-CoV-2 airborne transmission risk: Preliminary simulations based on computed tomography
PublicationWe aimed to develop a model to quantitatively assess the potential effectiveness of face shield (visor) in reducing airborne transmission risk of the novel coronavirus SARS-CoV-2 during the current COVID-19 pandemic using the computational fluid dynamics (CFD) method. The studies with and without face shield in both an infected and healthy person have been considered in indoor environment simulation. In addition to the influence...
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Safety assessment of a concrete viaduct damaged by vehicle impact and an evaluation of the repair
PublicationDamage to lower parts of viaducts caused by impact from under-passing high vehicles is relatively frequent. One such incident, in which a viaduct was damaged by the impact from a truck with an improperly assembled hydraulic crane, is considered in this work. The analysis is based on a detailed object damage evaluation, 3D laser scanning, and numerical simulations. The aim of the study is to accurately model the vehicle impact into...
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Characterizing the Scalability of Graph Convolutional Networks on Intel® PIUMA
PublicationLarge-scale Graph Convolutional Network (GCN) inference on traditional CPU/GPU systems is challenging due to a large memory footprint, sparse computational patterns, and irregular memory accesses with poor locality. Intel’s Programmable Integrated Unffied Memory Architecture (PIUMA) is designed to address these challenges for graph analytics. In this paper, a detailed characterization of GCNs is presented using the Open-Graph Benchmark...
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Impact of dyes isomerization effect on the charge transfer phenomenon occurring on the dye/nanosemiconductor interface
PublicationThe present work aimed to find the answer how does the isomerization of the Ru based dyes affect the overall photon-to-current efficiency of the DSSCs and to explain the charge transfer phenomenon occurring on the dye/ nanosemiconductor interface. Therefore, electronic and optical properties of three bipyridine derivatives anchored on the TiO2 electrode were investigated by computational simulations based on quantum chemistry codes...
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Expedited Gradient-Based Design Closure of Antennas Using Variable-Resolution Simulations and Sparse Sensitivity Updates
PublicationNumerical optimization has been playing an increasingly important role in the design of contemporary antenna systems. Due to the shortage of design-ready theoretical models, optimization is mainly based on electromagnetic (EM) analysis, which tends to be costly. Numerous techniques have evolved to abate this cost, including surrogate-assisted frameworks for global optimization, or sparse sensitivity updates for speeding up local...
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Application of the Monte Carlo algorithm for solving volume integral equation in light scattering simulations
PublicationVarious numerical methods were proposed for analysis of the light scattering phenomenon. Important group of these methods is based on solving the volume integral equation describing the light scattering process. The popular method from this group is the discrete dipole approximation (DDA). DDA uses various numerical algorithms to solve the discretized integral equation. In the recent years, the application of the Monte Carlo (MC)...
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Performance-Driven Inverse/Forward Modeling of Antennas in Variable-Thickness Domains
PublicationDesign of contemporary antenna systems is a challenging endeavor. The difficulties are partially rooted in stringent specifications imposed on both electrical and field characteristics, demands concerning various functionalities, but also constraints imposed upon the physical size of the radiators. Furthermore, conducting the design process at the level of full-wave electromagnetic (EM) simulations, otherwise dictated by reliability,...
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Efficient parallel implementation of crowd simulation using a hybrid CPU+GPU high performance computing system
PublicationIn the paper we present a modern efficient parallel OpenMP+CUDA implementation of crowd simulation for hybrid CPU+GPU systems and demonstrate its higher performance over CPU-only and GPU-only implementations for several problem sizes including 10 000, 50 000, 100 000, 500 000 and 1 000 000 agents. We show how performance varies for various tile sizes and what CPU–GPU load balancing settings shall be preferred for various domain...
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Karaś P., Kochanowicz K., Pitek M., Domański P., Obuchowski I., Tomiczek B., Liberek K.: Evolution towards simplicity in bacterial small heat shock protein system// eLife -, (2023), s.1-21
PublicationEvolution can tinker with multi-protein machines and replace them with simpler single-protein systems performing equivalent functions in an equally efficient manner. It is unclear how, on a molecular level, such simplification can arise. With ancestral reconstruction and biochemical analysis, we have traced the evolution of bacterial small heat shock proteins (sHsp), which help to refold proteins from aggregates using either...
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Evolution towards simplicity in bacterial small heat shock protein system
PublicationEvolution can tinker with multi-protein machines and replace them with simpler single-protein systems performing equivalent functions in an equally efficient manner. It is unclear how, on a molecular level, such simplification can arise. With ancestral reconstruction and biochemical analysis, we have traced the evolution of bacterial small heat shock proteins (sHsp), which help to refold proteins from aggregates using either two...
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Minimizing Greenhouse Gas Emissions From Ships Using a Pareto Multi-Objective Optimization Approach
PublicationTo confront climate change, decarbonization strategies must change the global economy. According to statements made as part of the European Green Deal, maritime transport should also become drastically less polluting. As a result, the price of transport must reflect the impact it has on the environment and on health. In such a framework, the purpose of this paper is to suggest a novel method for minimizing emissions...
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Seismic Response of High-Rise Buildings Equipped with Base Isolation and Non-Traditional Tuned Mass Dampers
PublicationOne of the methods in structural control is the application of combinational control systems in order to reduce the response of structures during earthquakes. The aim of the present paper is to verify the effectiveness of a hybrid control strategy, combining base isolation and non-traditional tuned mass dampers (TMDs) (i.e., TMDs with dashpots directly connected to the ground) in suppressing structural vibrations of high-rise buildings....
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Improved-Efficacy EM-Driven Optimization of Antenna Structures Using Adaptive Design Specifications and Variable-Resolution Models
PublicationOptimization-driven parameter tuning is an essential step in the design of antenna systems. Although in many cases it is still conducted through parametric studies, rigorous numerical methods become a necessity if truly optimum designs are sought for, and the problem intricacies (number of variables, multiple goals, constraints) make the interactive approaches insufficient. The two practical considerations of electromagnetic (EM)-driven...
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Dimensionality-Reduced Antenna Modeling with Stochastically Established Constrained Domain
PublicationOver the recent years, surrogate modeling methods have become increasingly widespread in the design of contemporary antenna systems. On the one hand, it is associated with a growing awareness of numerical optimization, instrumental in achieving high-performance structures. On the other hand, considerable computational expenses incurred by massive full-wave electromagnetic (EM) analyses, routinely employed as a major design tool,...
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Understanding the Electronic Structure and Optical Properties of Vacancy-Ordered Double Perovskite A2BX6 for Optoelectronic Applications
PublicationOver the past few years, metal halide perovskite solar cells have made significant advances. Currently, the single-junction perovskite solar cells reach a conversion efficiency of 25.7%. Perovskite solar cells with a wide band gap can also be used as top absorber layers in multi-junction tandem solar cells. We examined the dynamical and thermal stability, electronic structure, and optical features of In2PtX 6 (X = Cl, Br, and I)...
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The overexpression of CPR and P450 3A4 in pancreatic cancer cells changes the metabolic profile and increases the cytotoxicity and pro-apoptotic activity of acridine antitumor agent, C-1748
PublicationDrug resistance is one of the major cause of pancreatic cancer treatment failure. Thus, it is still imperative to develop new active compounds and novel approach to improve drug efficacy. Here we present 9-amino-1-nitroacridine antitumor agent, C-1748, developed in our laboratory, as a candidate for pancreatic cancer treatment. We examined (i) the cellular response of pancreatic cancer cell lines: Panc-1, MiaPaCa-2, BxPC-3 and...
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Forced vibrations in a dynamic system that is damped by a mechanism that trans-pass through its singular position
PublicationIn the paper, vibrations of a hybrid multibody-continuous system are investigated. For all the mechanical devices, effective damping methods are crucial in the design process. To obtain it, installation of viscous dampers or elasto-viscous elements is dominant. In the paper, an alternative method is investigated. It is based on modal disparity. To describe the method briefly, when structural damping is present in continuous systems,...
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Pipeline System for Heat Transportation from Nuclear Power Plant – an Optimizing Approach
PublicationOver the last few years heat piping insulation technology and pump systems efficiency have been significantly improved. Reduced thermal losses encourage heat transportation over long distances. It provides an opportunity for increasing thermodynamic efficiency of Nuclear Power Plants (NPPs) that are often located in rural areas because of safety issues. It can be achieved by Combined Heat and Power (CHP) generation, as heat produced...
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Advanced Control Structures of Turbo Generator System of Nuclear Power Plant
PublicationIn the paper a synthesis of advanced control structures of turbine and synchronous generator for nuclear power plant working under changing operating conditions (supplied power level) is presented. It is based on the nonlinear models of the steam turbine and synchronous generator cooperating with the power system. Considered control structure consists of multi-regional fuzzy control systems with local linear controllers, including...
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Behaviour of Asymmetric Structure with Base Isolation Made of Polymeric Bearings
PublicationEarthquake-induced ground motions are the most severe and unpredictable threats to the structures all around the world. Seismic excitations cause a lot of damage in a wide variety of ways, leaving thousands of casualties in their wake. Due to randomness of earthquake occurrence, lack of visible causes and their power of destructiveness, structural engineers need to develop new technical solutions and protection systems against...
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Advanced Control Structures of Turbo Generator System of Nuclear Power Plant
PublicationIn the paper a synthesis of advanced control structures of turbine and synchronous generator for nuclear power plant working under changing operating conditions (supplied power level) is presented. It is based on the nonlinear models of the steam turbine and synchronous generator cooperating with the power system. Considered control structure consists of multi-regional fuzzy control systems with local linear controllers, including...
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Advanced Modeling of Management Processes in Information Technology
PublicationThis book deals with the issues of modeling management processes of information technology and IT projects while its core is the model of information technology management and its component models (contextual, local) describing initial processing and the maturity capsule as well as a decision-making system represented by a multi-level sequential model of IT technology selection, which acquires a fuzzy rule-based implementation...
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Photovoltaic-Installation Performance in Central Europe on the Example of Poland
PublicationThe amount of the electric energy obtained from a photovoltaic (PV) installation depends on the energy of the radiation. Weather conditions differ strongly between various years even in the same season. Depending on the climatic conditions of a given location, fixed PV solar plants as well as one-axis and dual-axis tracking PV solar plants are being installed worldwide. The aim of this work is to analyse the sunlight intensity...
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Planning optimised multi-tasking operations under the capability for parallel machining
PublicationThe advent of advanced multi-tasking machines (MTMs) in the metalworking industry has provided the opportunity for more efficient parallel machining as compared to traditional sequential processing. It entailed the need for developing appropriate reasoning schemes for efficient process planning to take advantage of machining capabilities inherent in these machines. This paper addresses an adequate methodical approach for a non-linear...
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Experience-based Intelligence Augmentation with Decisional DNA: Upcoming direction
PublicationIntelligence amplification systems and technologies have gained significant interest from academia and industry during the past few decades. One of the main reasons behind this trend is the fact that most experts agree that truly intelligent artificial system is yet to be developed. The question increasing often asked is this: Is full replication of human intelligence desirable key aim in intelligence related technology and research?...
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Customizing nano-chitosan for sustainable drug delivery
PublicationChitosan is a natural polymer with acceptable biocompatibility, biodegradability, and mechanical stability; hence, it has been widely appraised for drug and gene delivery applications. However, there has been no comprehensive assessment to tailor-make chitosan cross-linkers of various types and functionalities as well as complex chitosan-based semi- and full-interpenetrating networks for drug delivery systems (DDSs). Herein, various...
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Stan graniczny nośności dźwigara żelbetowego mostu na zginanie według norm PN-EN 1992-2 oraz PN-S-10042:1991
PublicationPraca włącza się w bogaty w ostatnich latach w krajowym piśmiennictwie nurt porównań dwóch generacji norm projektowania mostów z betonu: polskiej - wycofanej, aczkolwiek powszechnie stosowanej oraz europejskiej – wciąż jeszcze wdrażanej do praktyki projektowej. Nowością w stosunku do dotychczasowych publikacji polskich jest szersze ujęcie różnic pomiędzy obydwiema generacjami norm. Poza rozpatrywanymi przez wielu autorów różnicami...
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Mechanics of Micro- and Nano-Size Materials and Structures
PublicationNanotechnology knowledge is always looking to expand its boundaries to achieve the mostsignificant benefit to human life and meet the growing needs of today. In this case, we can refer tomicro- and nanosensors in micro/nano-electromechanical systems (MEMS/NEMS). These electricaldevices can detect minimal physical stimuli up to one nanometer in size. Today, micro/nano-sensordevices are widely used in the...
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Innovations in Wastewater Treatment: Harnessing Mathematical Modeling and Computer Simulations with Cutting-Edge Technologies and Advanced Control Systems
PublicationThe wastewater treatment landscape in Central Europe, particularly in Poland, has undergone a profound transformation due to European Union (EU) integration. Fueled by EU funding and rapid technological advancements, wastewater treatment plants (WWTPs) have adopted cutting-edge control methods to adhere to EU Water Framework Directive mandates. WWTPs contend with complexities such as variable flow rates, temperature fluctuations,...
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Application of foam made of post-consumer pet materials for the construction of footbridges
PublicationThe article presents the possibility of application in civil engineering of highly ecological PET foam, manufactured from 100% recycled plastic packaging. It may find uses in construction of numerous engineering structures, such as pedestrian and cycle footbridges. Properly processed waste from post-consumer PET packaging may constitute a quality structural core for use in multilayered composite materials, commonly referred to...
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Global Design Optimization of Microwave Circuits Using Response Feature Inverse Surrogates
PublicationModern microwave design has become heavily reliant on full-wave electromagnetic (EM) simulation tools, which are necessary for accurate evaluation of microwave components. Consequently, it is also indispensable for their development, especially the adjustment of geometry parameters, oriented towards performance improvement. However, EM-driven optimization procedures incur considerable computational expenses, which may become impractical...
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Low-Cost and Highly-Accurate Behavioral Modeling of Antenna Structures by Means of Knowledge-Based Domain-Constrained Deep Learning Surrogates
PublicationThe awareness and practical benefits of behavioral modeling methods have been steadily growing in the antenna engineering community over the last decade or so. Undoubtedly, the most important advantage thereof is a possibility of a dramatic reduction of computational expenses associated with computer-aided design procedures, especially those relying on full-wave electromagnetic (EM) simulations. In particular, the employment of...
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A distributed system for conducting chess games in parallel
PublicationThis paper proposes a distributed and scalable cloud based system designed to play chess games in parallel. Games can be played between chess engines alone or between clusters created by combined chess engines. The system has a built-in mechanism that compares engines, based on Elo ranking which finally presents the strength of each tested approach. If an approach needs more computational power, the design of the system allows...
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A review on application of artificial neural network (ANN) for performance and emission characteristics of diesel engine fueled with biodiesel-based fuels
PublicationBiodiesel has been emerging as a potential and promising biofuel for the strategy of reducing toxic emissions and improving engine performance. Computational methods aiming to offer numerical solutions were inevitable as a study methodology which was sometimes considered the only practical method. Artificial neural networks (ANN) were data-processing systems, which were used to tackle many issues in engineering and science, especially...
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Postquarter-Point Case of Ship’s Side-Berthing and Its Influence on Marine Fender Pitch
PublicationThis paper presents a critical analysis of some selected codes and practical recommendations used as basic rules in the design procedures of modern marine fender systems. The first part of the discussion pertains to the existing equations used in calculating the eccentricity coefficient in the ship’s kinetic energy equation and the maximum allowable fender pitch (spacing) in a set of fenders installed along a quay wall. A new approach...